 &control
    calculation='scf'
    restart_mode='from_scratch'
    prefix='LiCoO2'
    pseudo_dir = '/scratch/macke/um_paper/q-e/pseudo/'
    outdir='/scratch/macke/um_paper/q-e/tempdir/'
    verbosity='high'
 /
 &system
    ibrav = 5
    celldm(1) = 9.3705
    celldm(4) = 0.83874
    nat = 4,
    ntyp = 3
    nspin =1
    ecutwfc = 50.0
    ecutrho = 400.0
    nbnd = 20
 /
 &electrons
    startingpot = 'atomic'
    conv_thr =  1.d-10
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
Co  59.0   Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
O   16.0   O.pbesol-n-rrkjus_psl.0.1.UPF
Li   7.0   Li.pbesol-s-rrkjus_psl.0.2.1.UPF
ATOMIC_POSITIONS {crystal}
 Co  0.0000000000   0.0000000000   0.0000000000
 O   0.2604885000   0.2604885000   0.2604885000
 O   0.7395115000   0.7395115000   0.7395115000
 Li  0.5000000000   0.5000000000   0.5000000000
K_POINTS {automatic}
 2 2 2 0 0 0
HUBBARD {ortho-atomic}
U Co-3d 0.0001
